<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Hi,</div><div>I found the issue with my simulation and fixed the problem.</div><div>Just sharing the issue  if anyone has a similar problem.<br></div><div><br></div><div>The issue with my simulation is that the image 7 scf calculation is changing the K-points after iteration1.</div><div>(May be due to a new reaction position in the reaction coordinate having higher symmetry).</div><div><br></div><div>Iteration 1: kPoints</div><div><br></div><div>number of k points=     4<br>                       cart. coord. in units 2pi/alat<br>        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000<br>        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   0.7500000<br>        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.7500000<br>        k(    4) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.2500000<br></div><div><br></div><div>iteration 2: kPoints</div><div><br></div><div>number of k points=     6<br>                       cart. coord. in units 2pi/alat<br>        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000<br>        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   0.5000000<br>        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.5000000<br>        k(    4) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.2500000<br>        k(    5) = (   0.0000000  -0.5000000   0.0000000), wk =   0.2500000<br>        k(    6) = (  -0.5000000   0.0000000   0.5000000), wk =   0.2500000</div><div><br></div><div>Because of this it was looking for wfc5.dat and wfc6.dat <br><div> from iteration 1 as a starting point to run iteration 2.</div></div><div>Since these were not calculated in iteration 1 I simulation was getting terminated.</div><div><br></div><div>I used nosym=.true. in the &system list and it fixed the problem.</div><div><br></div><div>Thank you</div><div><br></div><div>Regards</div><div>Abdul Rawoof.<br></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Feb 6, 2019 at 9:51 PM Abdul Shaik <<a href="mailto:arshaik@asu.edu">arshaik@asu.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Hi,</div><div>I am trying to run neb calculation to get diffusion barrier for Cadmium interstitial in CdTe. The simulation runs for the first iteration but stops after that with an error message "
 Error in routine read_wfc (29):  cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading"<br></div><div><br></div><div>The complete out log is as shown below<br></div><div><br></div><div><br>     Program NEB v.6.3MaX starts on  6Feb2019 at 18:47: 2 <br><br>     This program is part of the open-source Quantum ESPRESSO suite<br>     for quantum simulation of materials; please cite<br>         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>          URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br>     in publications or presentations arising from this work. More details at<br>     <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a><br><br>     Parallel version (MPI & OpenMP), running on     247 processor cores<br>     Number of MPI processes:               247<br>     Threads/MPI process:                     1<br><br>     MPI processes distributed on    16 nodes<br>     path-images division:  nimage    =      13<br>     R & G space division:  proc/nbgrp/npool/nimage =      19<br><br>     parsing_file_name: ./<a href="http://cdte_cdi.neb.in" target="_blank">cdte_cdi.neb.in</a><br>     Reading input from <a href="http://pw_1.in" target="_blank">pw_1.in</a><br>Warning: card &IONS ignored<br>Warning: card / ignored<br>               file Cd.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  5S 4D renormalized<br>               file Te.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  5S 5P renormalized<br>     Reading input from <a href="http://pw_2.in" target="_blank">pw_2.in</a><br>Warning: card &IONS ignored<br>Warning: card / ignored<br>               file Cd.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  5S 4D renormalized<br>               file Te.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  5S 5P renormalized<br>     Reading input from <a href="http://pw_3.in" target="_blank">pw_3.in</a><br>Warning: card &IONS ignored<br>Warning: card / ignored<br>               file Cd.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  5S 4D renormalized<br>               file Te.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  5S 5P renormalized<br><br>     initial path length           = 10.6539 bohr<br>     initial inter-image distance  =  0.8878 bohr<br> <br>     string_method                 =    neb<br>     restart_mode                  =    from_scratch<br>     opt_scheme                    =    broyden<br>     num_of_images                 =    13<br>     nstep_path                    =    20<br>     CI_scheme                     =    auto<br>     first_last_opt                =    T<br>     use_freezing                  =    F<br>     ds                            =    2.0000 a.u.<br>     k_max                         =    0.3000 a.u.<br>     k_min                         =    0.2000 a.u.<br>     suggested k_max               =    0.1542 a.u.<br>     suggested k_min               =    0.1028 a.u.<br>     path_thr                      =    0.1000 eV / A<br><br>     ------------------------------ iteration   1 ------------------------------<br><br>     cpu =  0   tcpu =      6.6    self-consistency for image   1<br><br>     activation energy (->) =   1.492073 eV<br>     activation energy (<-) =   1.490791 eV<br><br>     image        energy (eV)        error (eV/A)        frozen<br><br>         1    -324446.4150866            0.572621            F<br>         2    -324446.0677089            1.007237            F<br>         3    -324445.4389185            1.592099            F<br>         4    -324444.9245675            2.036232            F<br>         5    -324444.9326045            1.788934            F<br>         6    -324445.4894297            1.188030            F<br>         7    -324445.8776389            0.602238            F<br>         8    -324445.4887571            1.187911            F<br>         9    -324444.9338041            1.788777            F<br>        10    -324444.9230138            2.036543            F<br>        11    -324445.4398085            1.592535            F<br>        12    -324446.0679420            1.007259            F<br>        13    -324446.4138049            0.571477            F<br><br>     climbing image = 10<br><br>     path length          = 10.654 bohr<br>     inter-image distance =  0.888 bohr<br><br>     ------------------------------ iteration   2 ------------------------------<br><br>     cpu =  0   tcpu =   2422.2    self-consistency for image   1<br><br><br><br><br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine read_wfc (29):<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br><br><br><br><br><br><br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine read_wfc (29):<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>     Error in routine read_wfc (29):<br>     Error in routine read_wfc (29):<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine read_wfc (29):<br>     Error in routine read_wfc (29):<br>     Error in routine read_wfc (29):<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine read_wfc (29):<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>     Error in routine read_wfc (29):<br>     Error in routine read_wfc (29):<br>     Error in routine read_wfc (29):<br>     Error in routine read_wfc (29):<br>     Error in routine read_wfc (29):<br>     Error in routine read_wfc (29):<br>     Error in routine read_wfc (29):<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br>     Error in routine read_wfc (29):<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br>     Error in routine read_wfc (29):<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br>     Error in routine read_wfc (29):<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br>     Error in routine read_wfc (29):<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     cannot open restart file /scratch/arshaik/CdTe_neb_OUT/CdTe_NEB_7/CdTe_NEB.save/wfc5 for reading<br><br><br><br>     stopping ...<br>     stopping ...<br>     stopping ...<br>     stopping ...<br>     stopping ...<br><br>     stopping ...<br>     stopping ...<br>     stopping ...<br><br><br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     stopping ...<br>     stopping ...<br>     stopping ...<br>     stopping ...<br><br>     stopping ...<br><br>     stopping ...<br>     stopping ...</div><div><br></div><div>The input file for the neb.x is as given below</div><div><br></div><div>BEGIN<br>BEGIN_PATH_INPUT<br>&PATH<br>  restart_mode      = 'from_scratch'<br>  string_method     = 'neb',<br>  nstep_path        = 20,<br>  ds                = 2.D0,<br>  opt_scheme        = "broyden",<br>  num_of_images     = 13,<br>  k_max             = 0.3D0,<br>  k_min             = 0.2D0,<br>  CI_scheme         = "auto",<br>  path_thr          = 0.1D0,<br>  first_last_opt    = .true.<br>/<br>END_PATH_INPUT<br>BEGIN_ENGINE_INPUT<br>&CONTROL<br>  prefix         = "CdTe_NEB"<br>  outdir         = "/scratch/arshaik/CdTe_neb_OUT",<br>  pseudo_dir     = "/home/arshaik/qeProjs/CdTe/CdTe_pbesol_paw/CdTe/../../../pseudo",<br>  restart_mode   = 'from_scratch'<br>/<br>&SYSTEM<br>  ibrav                  = 0,<br>  nat                    = 65,<br>  ntyp                   = 2,<br>  ecutwfc                = 60.0D0,<br>  ecutrho                = 240.0D0,<br>!  occupations            = "smearing",<br>!  degauss                = 0.03D0,<br>/<br>&ELECTRONS<br>  conv_thr    = 1.D-6,<br>  mixing_beta = 0.3D0,<br>  startingwfc = 'random'<br>/<br>&IONS<br>/<br>ATOMIC_SPECIES<br> Cd 112.411  Cd.pbesol-n-kjpaw_psl.1.0.0.UPF <br> Te 127.6    Te.pbesol-n-kjpaw_psl.1.0.0.UPF <br>BEGIN_POSITIONS<br>FIRST_IMAGE<br>ATOMIC_POSITIONS angstrom<br>Cd    6.51    0    0<br>Te    8.1375    1.6275    1.6275<br>Cd    9.765    3.255    0<br>Te    11.3925    4.8825    1.6275<br>Cd    9.765    0    3.255<br>Te    11.3925    1.6275    4.8825<br>Cd    0    0    0<br>Te    1.6275    1.6275    1.6275<br>Cd    3.255    3.255    0<br>Te    4.8825    4.8825    1.6275<br>Cd    6.51    6.51    0<br>Te    8.1375    8.1375    1.6275<br>Cd    9.765    9.765    0<br>Te    11.3925    11.3925    1.6275<br>Cd    3.255    0    3.255<br>Te    4.8825    1.6275    4.8825<br>Cd    6.51    3.255    3.255<br>Te    8.1375    4.8825    4.8825<br>Cd    9.765    6.51    3.255<br>Te    11.3925    8.1375    4.8825<br>Cd    6.51    0    6.51<br>Te    8.1375    1.6275    8.1375<br>Cd    9.765    3.255    6.51<br>Te    11.3925    4.8825    8.1375<br>Cd    9.765    0    9.765<br>Te    11.3925    1.6275    11.3925<br>Cd    0    6.51    0<br>Te    1.6275    8.1375    1.6275<br>Cd    3.255    9.765    0<br>Te    4.8825    11.3925    1.6275<br>Cd    0    3.255    3.255<br>Te    1.6275    4.8825    4.8825<br>Cd    3.255    6.51    3.255<br>Te    4.8825    8.1375    4.8825<br>Cd    6.51    9.765    3.255<br>Te    8.1375    11.3925    4.8825<br>Cd    0    0    6.51<br>Te    1.6275    1.6275    8.1375<br>Cd    3.255    3.255    6.51<br>Te    4.8825    4.8825    8.1375<br>Cd    6.51    6.51    6.51<br>Te    8.1375    8.1375    8.1375<br>Cd    9.765    9.765    6.51<br>Te    11.3925    11.3925    8.1375<br>Cd    3.255    0    9.765<br>Te    4.8825    1.6275    11.3925<br>Cd    6.51    3.255    9.765<br>Te    8.1375    4.8825    11.3925<br>Cd    9.765    6.51    9.765<br>Te    11.3925    8.1375    11.3925<br>Cd    0    9.765    3.255<br>Te    1.6275    11.3925    4.8825<br>Cd    0    6.51    6.51<br>Te    1.6275    8.1375    8.1375<br>Cd    3.255    9.765    6.51<br>Te    4.8825    11.3925    8.1375<br>Cd    0    3.255    9.765<br>Te    1.6275    4.8825    11.3925<br>Cd    3.255    6.51    9.765<br>Te    4.8825    8.1375    11.3925<br>Cd    6.51    9.765    9.765<br>Te    8.1375    11.3925    11.3925<br>Cd    0    9.765    9.765<br>Te    1.6275    11.3925    11.3925<br>Cd      4.8825  4.8825  4.8825<br>INTERMEDIATE_IMAGE<br>ATOMIC_POSITIONS angstrom<br>Cd    6.51    0    0<br>Te    8.1375    1.6275    1.6275<br>Cd    9.765    3.255    0<br>Te    11.3925    4.8825    1.6275<br>Cd    9.765    0    3.255<br>Te    11.3925    1.6275    4.8825<br>Cd    0    0    0<br>Te    1.6275    1.6275    1.6275<br>Cd    3.255    3.255    0<br>Te    4.8825    4.8825    1.6275<br>Cd    6.51    6.51    0<br>Te    8.1375    8.1375    1.6275<br>Cd    9.765    9.765    0<br>Te    11.3925    11.3925    1.6275<br>Cd    3.255    0    3.255<br>Te    4.8825    1.6275    4.8825<br>Cd    6.51    3.255    3.255<br>Te    8.1375    4.8825    4.8825<br>Cd    9.765    6.51    3.255<br>Te    11.3925    8.1375    4.8825<br>Cd    6.51    0    6.51<br>Te    8.1375    1.6275    8.1375<br>Cd    9.765    3.255    6.51<br>Te    11.3925    4.8825    8.1375<br>Cd    9.765    0    9.765<br>Te    11.3925    1.6275    11.3925<br>Cd    0    6.51    0<br>Te    1.6275    8.1375    1.6275<br>Cd    3.255    9.765    0<br>Te    4.8825    11.3925    1.6275<br>Cd    0    3.255    3.255<br>Te    1.6275    4.8825    4.8825<br>Cd    3.255    6.51    3.255<br>Te    4.8825    8.1375    4.8825<br>Cd    6.51    9.765    3.255<br>Te    8.1375    11.3925    4.8825<br>Cd    0    0    6.51<br>Te    1.6275    1.6275    8.1375<br>Cd    3.255    3.255    6.51<br>Te    4.8825    4.8825    8.1375<br>Cd    6.51    6.51    6.51<br>Te    8.1375    8.1375    8.1375<br>Cd    9.765    9.765    6.51<br>Te    11.3925    11.3925    8.1375<br>Cd    3.255    0    9.765<br>Te    4.8825    1.6275    11.3925<br>Cd    6.51    3.255    9.765<br>Te    8.1375    4.8825    11.3925<br>Cd    9.765    6.51    9.765<br>Te    11.3925    8.1375    11.3925<br>Cd    0    9.765    3.255<br>Te    1.6275    11.3925    4.8825<br>Cd    0    6.51    6.51<br>Te    1.6275    8.1375    8.1375<br>Cd    3.255    9.765    6.51<br>Te    4.8825    11.3925    8.1375<br>Cd    0    3.255    9.765<br>Te    1.6275    4.8825    11.3925<br>Cd    3.255    6.51    9.765<br>Te    4.8825    8.1375    11.3925<br>Cd    6.51    9.765    9.765<br>Te    8.1375    11.3925    11.3925<br>Cd    0    9.765    9.765<br>Te    1.6275    11.3925    11.3925<br>Cd      3.255   3.255   3.255<br>LAST_IMAGE<br>ATOMIC_POSITIONS angstrom<br>Cd    6.51    0    0<br>Te    8.1375    1.6275    1.6275<br>Cd    9.765    3.255    0<br>Te    11.3925    4.8825    1.6275<br>Cd    9.765    0    3.255<br>Te    11.3925    1.6275    4.8825<br>Cd    0    0    0<br>Te    1.6275    1.6275    1.6275<br>Cd    3.255    3.255    0<br>Te    4.8825    4.8825    1.6275<br>Cd    6.51    6.51    0<br>Te    8.1375    8.1375    1.6275<br>Cd    9.765    9.765    0<br>Te    11.3925    11.3925    1.6275<br>Cd    3.255    0    3.255<br>Te    4.8825    1.6275    4.8825<br>Cd    6.51    3.255    3.255<br>Te    8.1375    4.8825    4.8825<br>Cd    9.765    6.51    3.255<br>Te    11.3925    8.1375    4.8825<br>Cd    6.51    0    6.51<br>Te    8.1375    1.6275    8.1375<br>Cd    9.765    3.255    6.51<br>Te    11.3925    4.8825    8.1375<br>Cd    9.765    0    9.765<br>Te    11.3925    1.6275    11.3925<br>Cd    0    6.51    0<br>Te    1.6275    8.1375    1.6275<br>Cd    3.255    9.765    0<br>Te    4.8825    11.3925    1.6275<br>Cd    0    3.255    3.255<br>Te    1.6275    4.8825    4.8825<br>Cd    3.255    6.51    3.255<br>Te    4.8825    8.1375    4.8825<br>Cd    6.51    9.765    3.255<br>Te    8.1375    11.3925    4.8825<br>Cd    0    0    6.51<br>Te    1.6275    1.6275    8.1375<br>Cd    3.255    3.255    6.51<br>Te    4.8825    4.8825    8.1375<br>Cd    6.51    6.51    6.51<br>Te    8.1375    8.1375    8.1375<br>Cd    9.765    9.765    6.51<br>Te    11.3925    11.3925    8.1375<br>Cd    3.255    0    9.765<br>Te    4.8825    1.6275    11.3925<br>Cd    6.51    3.255    9.765<br>Te    8.1375    4.8825    11.3925<br>Cd    9.765    6.51    9.765<br>Te    11.3925    8.1375    11.3925<br>Cd    0    9.765    3.255<br>Te    1.6275    11.3925    4.8825<br>Cd    0    6.51    6.51<br>Te    1.6275    8.1375    8.1375<br>Cd    3.255    9.765    6.51<br>Te    4.8825    11.3925    8.1375<br>Cd    0    3.255    9.765<br>Te    1.6275    4.8825    11.3925<br>Cd    3.255    6.51    9.765<br>Te    4.8825    8.1375    11.3925<br>Cd    6.51    9.765    9.765<br>Te    8.1375    11.3925    11.3925<br>Cd    0    9.765    9.765<br>Te    1.6275    11.3925    11.3925<br>Cd      1.6275  4.8825  1.6275<br>END_POSITIONS<br>K_POINTS automatic<br>2 2 2 0 0 0<br>CELL_PARAMETERS angstrom<br>13.02000000000000 0.00000000000000 0.00000000000000<br>0.00000000000000 13.02000000000000 0.00000000000000<br>0.00000000000000 0.00000000000000 13.02000000000000<br>END_ENGINE_INPUT<br>END</div><div><br></div><div>I am calling the neb.x with the following sbatch script</div><div><br></div><div>#!/bin/bash<br> <br>#SBATCH --ntasks=16 --cpus-per-task=16 <br>#SBATCH --qos=normal --mem-per-cpu=2G          # number of nodes<br>#SBATCH -t 1-12:00                  # wall time (D-HH:MM)<br>#SBATCH -o slurm.%j.out             # STDOUT (%j = JobId)<br>#SBATCH -e slurm.%j.err             # STDERR (%j = JobId)<br>#SBATCH --mail-type=ALL             # Send a notification when the job starts, stops, or fails<br>#SBATCH --mail-user=<a href="mailto:arshaik@asu.edu" target="_blank">arshaik@asu.edu</a> # send-to address</div><div><br>source /home/arshaik/tools/scripts/load_qe.sh<br><br>mpirun -np 247 neb.x -ni 13 -nk 1 -nt 1 -nd 144 -inp ./<a href="http://cdte_cdi.neb.in" target="_blank">cdte_cdi.neb.in</a> | tee cdte_cdi.neb.out<br></div><div><br></div><div>Please help how to resolve this. <br></div><div><br></div><div>Regards</div><div>Abdul Rawoof.<br></div></div></div></div></div>
</blockquote></div></div>